ID: ALA563051

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O3S

Molecular Weight: 346.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2O)o1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H11ClN2O3S/c17-11-7-5-10(6-8-11)14(21)9-23-16-19-18-15(22-16)12-3-1-2-4-13(12)20/h1-8,20H,9H2

Standard InChI Key:  CHLPXIDKWUXGMX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 346.80

Molecular Weight (Monoisotopic): 346.0179

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 76.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.74

References

1. Fernández D, Avilés FX, Vendrell J..  (2009)  A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases.,  44  (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034]

Source

Source(1):

• Scientific Literature